#------------------------------------------------------------------------------
#$Date: 2023-05-10 19:44:19 +0200 (Wed 10 de May de 2023) $
#$Revision: 283658 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/36/9013694.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9013694
loop_
_publ_author_name
'Nagashima, M.'
'Akasaka, M.'
'Minakawa, T.'
'Libowitzky, E.'
'Armbruster, T.'
_publ_section_title
;
 Sursassite: hydrogen bonding, cation order, and pumpellyite intergrowth
 Sample Number: 6
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1440
_journal_page_last               1449
_journal_paper_doi               10.2138/am.2009.3223
_journal_volume                  94
_journal_year                    2009
_chemical_compound_source        'Molinello, Italy'
_chemical_formula_sum            'Al3 H3 Mn2 O14 Si3'
_chemical_name_mineral           Sursassite
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.985
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.716
_cell_length_b                   5.799
_cell_length_c                   9.794
_cell_volume                     468.101
_database_code_amcsd             0004991
_exptl_crystal_density_diffrn    3.562
_cod_original_formula_sum        'Mn2 Al3 Si3 O14 H3'
_cod_database_code               9013694
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_type_symbol
_atom_site_attached_hydrogens
Mn1 0.16990 0.25000 0.31320 Mn 0
Mn2 0.27160 0.25000 0.67530 Mn 0
Al1 0.50000 0.00000 0.50000 Al 0
Al2 0.50000 0.00000 0.00000 Al 0
Al3 0.00000 0.50000 0.00000 Al 0
Si1 0.30720 0.75000 0.19190 Si 0
Si2 0.20640 0.75000 0.80760 Si 0
Si3 0.15450 0.75000 0.49450 Si 0
O1 0.26170 0.51400 0.50150 O 0
O2 0.19120 0.52500 0.16390 O 0
O3 0.31340 0.52100 0.83280 O 0
O4 0.41400 0.75000 0.08050 O 0
O5 0.44800 0.75000 0.35100 O 0
O-H6 0.08500 0.25000 0.92880 O 1
O-H7 0.43800 0.25000 0.36950 O 1
O8 0.07320 0.75000 0.89390 O 0
O9 0.09010 0.75000 0.63760 O 0
O10 -0.00800 0.75000 0.35680 O 0
O-H11 0.41300 0.25000 0.07230 O 1
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:54:30+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004991
